2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile

C18H16ClFN2 — CID 11990159

IUPAC2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2CCCC2c2ccc(F)cc2)ccc(C#N)c1Cl
InChIInChI=1S/C18H16ClFN2/c1-12-16(9-6-14(11-21)18(12)19)22-10-2-3-17(22)13-4-7-15(20)8-5-13/h4-9,17H,2-3,10H2,1H3
InChIKeyNARWVNNMGOUAEQ-UHFFFAOYSA-N
MW314.79 g/mol
LogP5.00
Rot. Bonds2

About 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 11990159) has the molecular formula C18H16ClFN2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID11990159
Molecular FormulaC18H16ClFN2
Molecular Weight314.79 g/mol
Exact Mass314.10
IUPAC Name2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2CCCC2c2ccc(F)cc2)ccc(C#N)c1Cl
InChIInChI=1S/C18H16ClFN2/c1-12-16(9-6-14(11-21)18(12)19)22-10-2-3-17(22)13-4-7-15(20)8-5-13/h4-9,17H,2-3,10H2,1H3
InChIKeyNARWVNNMGOUAEQ-UHFFFAOYSA-N
XLogP5.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.79
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-tetrahydro-1H-pyrrol-1-ylbenzonitrile
CID 2804367
2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
2-(2-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 926414
(S)-2-chloro-4-((2-fluorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661701
(S)-2-chloro-4-((2-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 44517745
(S)-4-(butyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45269477
(S)-2-chloro-4-((cyclohexylmethyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45270312
(S)-4-(benzyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45271140
(S)-2-chloro-4-((4-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45271144
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropylpyrrolidin-3-yl)amino)benzonitrile
CID 45271152
(S)-2-chloro-4-((3-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45272049

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile (CID 11990159) is 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2CCCC2c2ccc(F)cc2)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is NARWVNNMGOUAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2/c1-12-16(9-6-14(11-21)18(12)19)22-10-2-3-17(22)13-4-7-15(20)8-5-13/h4-9,17H,2-3,10H2,1H3.
What are the key properties of 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 314.79 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 11990159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).